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Na2Hg3(S2O)2

Alexandria ALEX

Alex-ID: agm005277007 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Na2Hg3(S2O)2
Alex-ID
agm005277007
Elements
4
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
481.36
ų
Cell a
9.1312
Å
Cell b
9.1312
Å
Cell c
9.1312
Å
α angle
130.57
°
β angle
120.36
°
γ angle
81.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hg3(S2O)2
Na
4.00 · 18.2%
Hg
6.00 · 27.3%
S
8.00 · 36.4%
O
4.00 · 18.2%

Energy & Stability

Energy above hull
0.5423
eV/atom
Formation energy
-0.6230
eV/atom
Corrected total energy
-74.0001
eV
Raw total energy
-65.8833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2622
eV
DOS at Fermi level
3.7622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_34_spg72

Decomposition

HgS Na2SO4 Na2HgS2

Computed at

2023-05-09 04:44:55.164967

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005277007).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005277007
data_agm005277007
_cell_length_a     9.13118
_cell_length_b     9.13118
_cell_length_c     9.13118
_cell_angle_alpha  130.56996
_cell_angle_beta   120.35553
_cell_angle_gamma  81.04027
_cell_volume       481.35919
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.25983 0.48198 0.74181 1.00000
  Na2 Na 0.74017 0.51802 0.25819 1.00000
  Na3 Na 0.75983 0.01802 0.77785 1.00000
  Na4 Na 0.24017 0.98198 0.22215 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Hg3 Hg 0.07622 0.25000 0.82622 1.00000
  Hg4 Hg 0.42378 0.25000 0.17378 1.00000
  Hg5 Hg 0.92378 0.75000 0.17378 1.00000
  Hg6 Hg 0.57622 0.75000 0.82622 1.00000
  S1 S 0.05718 0.85083 0.69831 1.00000
  S2 S 0.15252 0.35887 0.30169 1.00000
  S3 S 0.34748 0.64917 0.20634 1.00000
  S4 S 0.44282 0.14113 0.79366 1.00000
  S5 S 0.94282 0.14917 0.30169 1.00000
  S6 S 0.84748 0.64113 0.69831 1.00000
  S7 S 0.65252 0.35083 0.79366 1.00000
  S8 S 0.55718 0.85887 0.20634 1.00000
  O1 O 0.05992 0.71960 0.77952 1.00000
  O2 O 0.94008 0.28040 0.22048 1.00000
  O3 O 0.55992 0.78040 0.34032 1.00000
  O4 O 0.44008 0.21960 0.65968 1.00000
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